(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C25H29N3O4S — CID 125177255

IUPAC(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCC1=CC[C@H]3C[C@@H]1C3(C)C)C2
InChIInChI=1S/C25H29N3O4S/c1-13-17(7-9-32-13)23(31)28-24-27-19-10-15(11-20(29)21(19)33-24)22(30)26-8-6-14-4-5-16-12-18(14)25(16,2)3/h4,7,9,15-16,18H,5-6,8,10-12H2,1-3H3,(H,26,30)(H,27,28,31)/t15-,16-,18-/m0/s1
InChIKeyOJPHODLARXIJIK-BQFCYCMXSA-N
MW467.59 g/mol
LogP4.54
Rot. Bonds6

About (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 125177255) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID125177255
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCC1=CC[C@H]3C[C@@H]1C3(C)C)C2
InChIInChI=1S/C25H29N3O4S/c1-13-17(7-9-32-13)23(31)28-24-27-19-10-15(11-20(29)21(19)33-24)22(30)26-8-6-14-4-5-16-12-18(14)25(16,2)3/h4,7,9,15-16,18H,5-6,8,10-12H2,1-3H3,(H,26,30)(H,27,28,31)/t15-,16-,18-/m0/s1
InChIKeyOJPHODLARXIJIK-BQFCYCMXSA-N
XLogP4.54
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45199691
2-(furan-2-carbonylamino)-7-oxo-N-(3-propan-2-yloxypropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45169454
(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125161082
(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 26317905
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 42379160
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 46804310
(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42368181
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]adamantane-1-carboxamide
CID 150781593
(5R)-2-[(3-methylbenzoyl)amino]-7-oxo-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 98771673
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42434641
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 125177255) is (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCC1=CC[C@H]3C[C@@H]1C3(C)C)C2.
What is the InChIKey of (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is OJPHODLARXIJIK-BQFCYCMXSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-13-17(7-9-32-13)23(31)28-24-27-19-10-15(11-20(29)21(19)33-24)22(30)26-8-6-14-4-5-16-12-18(14)25(16,2)3/h4,7,9,15-16,18H,5-6,8,10-12H2,1-3H3,(H,26,30)(H,27,28,31)/t15-,16-,18-/m0/s1.
What are the key properties of (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-2-[(2-methylfuran-3-carbonyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 125177255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).